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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Spatial and Temporal Variations in Characteristic Ratios of Elemental Carbon to Carbon Monoxide and Nitrogen Oxides across the United States

Here, a ratio-based method is used to characterize anthropogenic elemental carbon (EC a ) using in situ measurements and emissions of carbon monoxide (CO) and nitrogen oxides (NO x ). We use long-term records of ground-based measurements from the U.S. Environmental Protection Agency (EPA) Air Quality System and Interagency Monitoring of Protected Visual Environments to assess the patterns in anthropogenic combustion ratios (ΔEC a /ΔCO and ΔEC a /ΔNO x ) across the U.S. Petroleum Administration for Defense Districts (PADD) regions for the years 2000-2015. We investigate the change in these ratios between the periods 2000-2007 and 2008-2015. Overall, ΔEC a /ΔCO ratios increase by 0.7-82% and ΔEC a /ΔNO x by 6.8-104% across the East and West PADD regions. The urban West showed the largest increase relative to other regions. This is mainly attributed to a 13-23% increase in ΔEC a during the winter and fall seasons and significant reductions in urban ΔNO x (except in winter). We also find that emission ratios derived from the EPA's National Emission Inventory (NEI) overestimate (underestimate) the increase in the observed enhancement ratios in the East (West). Analyses of changes in NEI emissions in the West reveal (a) smaller reductions in NEI emissions for NO x from the off-road sector and (b) an increase in PM 2.5 (particulate matter 2.5 μm or less in diameter) emissions from commercial/residential combustion and smaller reductions in nonroad emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A quantitative comparison of the fingerprint of twinned microstructures through surface and three-dimensional techniques

Assessing the fingerprint of a material’s microstructure is key for supporting materials design. With the emergence of a wide range of 3D characterization techniques, it is critical to understand the main differences in fingerprints reconstructed from 2D and 3D datasets. To this end, we introduce a graph-based microstructure reconstruction framework that enables structural comparisons of twin domain networks in high purity Ti using 3D and 2D electron backscatter diffraction. Insights into the structure of the twin networks are facilitated by combining statistical analysis of twin crystallography with visual and graphical analysis of the novel graph abstractions of the twins. We demonstrate that compared to 3D reconstructions, conventional 2D views of twinning miss key aspects of the microstructure including the high interconnectivity of domains into networks that span the full reconstruction volume. The reduced cross-grain and in-grain twin connectivity typically observed in 2D has notable implications on our understanding of how twinning mediates the plastic response of microstructures and how twin networks evolve. It is thus clear that 3D characterization is critical for accurately inferring both twin network morphologies as well as the key unit processes facilitating network formation.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synchrotron X-ray footprinting as a method to visualize water in proteins

The vast majority of biomolecular processes are controlled or facilitated by water interactions. In enzymes, regulatory proteins, membrane-bound receptors and ion-channels, water bound to functionally important residues creates hydrogen-bonding networks that underlie the mechanism of action of the macromolecule. High-resolution X-ray structures are often difficult to obtain with many of these classes of proteins because sample conditions, such as the necessity of detergents, often impede crystallization. Other biophysical techniques such as neutron scattering, nuclear magnetic resonance and Fourier transform infrared spectroscopy are useful for studying internal water, though each has its own advantages and drawbacks, and often a hybrid approach is required to address important biological problems associated with protein–water interactions. One major area requiring more investigation is the study of bound water molecules which reside in cavities and channels and which are often involved in both the structural and functional aspects of receptor, transporter and ion channel proteins. Recently, significant progress has been made in synchrotron-based radiolytic labeling and mass spectroscopy techniques for both the identification of bound waters and for characterizing the role of water in protein conformational changes at a high degree of spatial and temporal resolution. Finally, here the latest developments and future capabilities of this method for investigating water–protein interactions and its synergy with other synchrotron-based methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Rapid macrovoid characterization in membranes prepared via nonsolvent-induced phase separation: A comparison between 2D and 3D techniques

Optimizing the performance of asymmetric membranes prepared via nonsolvent-induced phase separation (NIPS) requires a quantitative understanding of how processing variables influence membrane morphology. Presently, the most useful structural quantification techniques require 3D visualization of the membrane structure and are best suited for studies seeking detailed information on small datasets. This study proposes and validates a rapid and accurate technique for quantifying macroporosity (i.e., D m ), a simple descriptor of sublayer macrovoid content in asymmetric membranes D m . values measured from segmented cross-sectional imaging performed via X-ray computed tomography (XCT) and scanning electron microscopy (SEM) are presented and compared for three asymmetric membranes prepared from commercial polymers. Importantly, analyses of 3D XCT membrane reconstructions reveal that D m is described by a single, centralized mean, which demonstrates that macrovoid content is spatially homogenous. Thus, D m can be approximated from limited sampling of the 2D cross-sectional membrane structure via SEM. A proposed 2D SEM sampling method provides D m estimates within ±6% of corresponding 3D XCT values with 30 independent measurements for the three membranes. Further sensitivity is achieved using complementary descriptors such as macrovoid count density (i.e., C m ). This technique is thus a useful tool for characterizing macroporosity from a broad selection of membrane samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Experiments and computations of microfluidic liquid–liquid flow patterns

We study two-phase liquid–liquid flow patterns in a 500 μm capillary microchannel for four biphasic systems: ethyl acetate/water, 2-pentanol/water, methyl isobutyl ketone/water, and heptane/water. Flow visualization experiments using laser induced fluorescence (LIF) reveal a total of 7 different flow patterns for all solvent pairs, namely slug flow, droplet flow, slug-droplet flow, parallel, annular, dispersed, and irregular flow. A map of different flow patterns was built to delineate the origin of their formation. We find conventional dimensionless groups are insufficient to uniquely identify the flow patterns. Computational fluid dynamics (CFD) modeling in OpenFOAM shows agreement with the experimental flow patterns for most of the two-phase flows. Principal component analysis reduces the dimensionality of potential descriptors of flow patterns and, unlike prior work using two dimensionless numbers, determines six important features that describe >95% of the variance of the experimental flow patterns. These include the total flow rate, the flow rate ratio between the two phases, the capillary and Ohnesorge numbers of the aqueous phase, and the Weber number and velocity of the organic phase. Lastly, we build a decision-tree model to further regress the data and identify the critical features and demonstrate an accuracy in predicting the flow patterns of up to 93%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Halide Ion Migration in Perovskite Nanocrystals and Nanostructures

The optical and electronic properties of metal halide perovskites provide insight into the operation of solar cells as well as their long-term operational stability. Halide mobility in perovskite films is an important factor influencing solar cell performance. One can visualize halide ion migration through halide exchange between two nanocrystal suspensions or between physically paired films of two different metal halide perovskites. The ability to tune band gap by varying halide ratios (Cl:Br or Br:I) allows the synthesis of mixed halide perovskites with tailored absorption and emission across the entire visible spectrum. Interestingly, mixed halide (e.g., MAPb(Br 0.5 I 0.5 ) 3 ) films undergo phase segregation to form Br-rich and I-rich sites under steady state illumination. Upon halting illumination, segregated phases mix to restore original mixed halide compositions. Introducing multiple cations (Cs, formamidinium) at the A site or alloying with Cl greatly suppresses halide mobilities. Long-term irradiation of MAPb(Br 0.5 I 0.5 ) 3 films also cause expulsion of iodide leaving behind Br-rich phases. Hole trapping at I-rich sites in MAPb(Br 0.5 I 0.5 ) 3 is considered to be an important step in inducing halide mobility in photoirradiated films. Finally, this Account focuses on halide ion migration in nanocrystals and nanostructured films driven by entropy of mixing in dark and phase segregation under light irradiation.

14 SOLAR ENERGY↗
DOE OSTI2023

Characterization of a Low-Temperature Plasma (LTP) Ambient Ionization Source Using Temporally Resolved Monochromatic Imaging Spectrometry

The low-temperature plasma (LTP) probe is a common plasma-based source used for ambient desorption–ionization mass spectrometry (MS). While the LTP probe has been characterized in detail with MS, relatively few studies have used optical spectroscopy. In this paper, two-dimensional (2D) imaging at selected wavelengths is used to visualize important species in the LTP plasma jet. First, 2D steady-state images of the LTP plume for N 2 + (391.2 nm), He I (706.5 nm), and N 2 (337.1 nm) emissions were recorded under selected plasma conditions. Second, time-resolved 2D emission maps of radiative species in the LTP plasma jet were recorded through the use of a 200 ns detection gate and varying gate delays with respect to the LTP trigger pulse. Emission from He I, N 2 + , and N 2 in the plasma jet region was found to show a transient behavior (often referred to as plasma bullets) lasting only a few microseconds. The N 2 + and He I maps were highly correlated in spatial and temporal structure. Further, emission from N 2 showed two maxima in time, one before and one after the maximum emission for N 2 + and He I, due to an initial electronic excitation wave and ion–electron recombination, respectively. Third, the interaction of the LTP probe with a sample substrate and an electrically grounded metallic needle was studied. Emission from a fluorophore on the sample substrate showed an initial photon-induced excitation from plasma-generated photons followed by electronic excitation by other plasma species. The presence of a grounded needle near the plasma jet significantly extended the plasma jet lifetime and also generated a long-lived corona discharge on the needle. The effect of LTP operating parameters on emission spectra was correlated with mass-spectral results including reagent-ion signals. Lastly, five movies provide a side-by-side comparison of the temporal behavior of emitting species and insights into the interactions of the emission clouds with a sample surface as well as an external needle. Temporally and spatially resolved imaging provided insights into important processes in the LTP plasma jet, which will help improve analyte ion sampling in LTP–MS.

Chan, George C. -Y.↗
DOE OSTI2018

Early Stage Detection of Stress Due to Copper on Maize (Zea mays L.) by Laser-Induced Fluorescence and Infrared Spectroscopy

Laser-induced fluorescence (LIF) and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy has been applied for the nondestructive, label free, and rapid analyses of the impact of copper (25, 50, and 75 μM) on maize seedlings at an early stage before the changes appear visually on the plant. The LIF measurement has been used to detect the signs of stress in the photosynthetic pigment. The integrated areal intensity and increasing fluorescence intensity ratios indicate decrease in the photosynthetic pigments in the leaves of maize plants stressed with copper. The ATR-FTIR technique has been utilized to estimate the changes arising in the cell wall polysaccharides, amino acid, secondary structure of protein and lipid content of the leaves of control and copper-treated maize seedlings. The second derivative and curve fitting analyses have been applied for the enhancement of the spectral variations and quantitative estimation of the changes arising in the biochemical profile. The result shows an increase in the pectin, lignin, amino acid, and protein content and reduction in the amount of cellulose and lipid in the leaves of maize seedlings due to the treatment of copper. This study indicates the toxic response of copper by hampering the growth and reduction in the photosynthetic pigments and biochemical content of the maize seedlings. This study also demonstrates the feasibility of the spectroscopic techniques (LIF and ATRFTIR) as a rapid, label free, and nondestructive probe for the assessment of stress and monitoring of crops.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Microscopic Behaviors of Tri-n-Butyl Phosphate, n-Dodecane and Their Mixtures at Air/Liquid and Liquid/Liquid Interfaces: An AMBER Polarizable Force Field Study

In solvent extraction processes for recovering metal ions from used nuclear fuel, as well as other industrial applications, a better understanding of the metal complex phase transfer phenomenon would greatly aid ligand design and process optimization. We have approached this challenge by utilizing classical molecular dynamics simulations technique to gain visual appreciation of the vapor/liquid and liquid/liquid interface between tri-n-butyl phosphate (TBP) and n-dodecane with air and water. In this study, we successfully reparameterized polarizable force fields for TBP and n-dodecane that accurately reproduced several of their thermophysical properties such as: density, heat of vaporization, and dipole moment. Our models were able to predict the surface and interfacial tension of different systems when compared to experimental results also performed by us. Through this study, we gained numerous atomistic understanding of the behaviors of TBP and n-dodecane at the interface against air and water, useful in further computational studies of such systems. Lastly, our studies indicate that the initial configuration of a simulation may have a large effect on the final result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High-speed characterization of two-phase flow and bubble dynamics in titanium felt porous media for hydrogen production

Bubble dynamics and two-phase flow phenomena are closely related to the performance of proton exchange membrane electrolyzer cells (PEMECs). This paper reports an in-situ study of the oxygen bubble behavior and associated multiphase evolutions in the anode side of PEMECs with titanium (Ti) felt liquid gas diffusion layers (LGDLs) by a high-speed visualization system. The micro oxygen bubble dynamics was captured and analyzed at different locations and virous operating conditions. The results show that the bubble detachment frequency and detachment diameter greatly increase with the operating current density. Additionally, they are significantly impacted by the local pore structure and morphology of Ti felt LGDLs. In the flow channels, there exist only several discrete micro bubbles at a low current density (0.04 A/cm 2 ) and a large flow velocity (133 mm/s). At a current density (0.2 A/cm 2 ) and a flow velocity (67 mm/s), a number of gas slugs are formed in the follow channels, in addition to discrete micro bubbles. At a high current density (1 A/cm 2 ) and a flow velocity (67 mm/s), more bubbles appear in the channel, and the flow field is dominated by slug or annular flows. These investigations can help to better understand the two-phase flow and bubble detachment mechanism, and provide a foundation for electrochemical reaction, multiphase flow studies and optimize the design of gas diffusion layers and flow fields for PEMECs in the future.

08 HYDROGEN↗
DOE OSTI2021

Radiative lifetime-encoded unicolour security tags using perovskite nanocrystals

Traditional fluorescence-based tags, used for anticounterfeiting, rely on primitive pattern matching and visual identification; additional covert security features such as fluorescent lifetime or pattern masking are advantageous if fraud is to be deterred. Herein, we present an electrohydrodynamically printed unicolour multi-fluorescent-lifetime security tag system composed of lifetime-tunable lead-halide perovskite nanocrystals that can be deciphered with both existing time-correlated single-photon counting fluorescence-lifetime imaging microscopy and a novel time-of-flight prototype. We find that unicolour or matching emission wavelength materials can be prepared through cation-engineering with the partial substitution of formamidinium for ethylenediammonium to generate “hollow” formamidinium lead bromide perovskite nanocrystals; these materials can be successfully printed into fluorescence-lifetime-encoded-quick-read tags that are protected from conventional readers. Furthermore, we also demonstrate that a portable, cost-effective time-of-flight fluorescence-lifetime imaging prototype can also decipher these codes. A single comprehensive approach combining these innovations may be eventually deployed to protect both producers and consumers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Visualization of facet-dependent pseudo-photocatalytic behavior of TiO 2 nanorods for water splitting using In situ liquid cell TEM

Here, we report an investigation of the pseudo-photocatalytic behavior of rutile TiO 2 nanorods for water splitting observed with liquid cell transmission electron microscopy (TEM). The electron beam serves as a “light” source to initiate the catalytic reaction and a “water-in-salt” aqueous solution is employed as the electrolyte. The observation reveals that bubbles are generated preferentially residing near the {110} facet of a rutile TiO 2 nanorod under a low electron dose rate (9.3–18.6 e-/Å 2 ·s). These bubbles are ascribed to hydrogen gas generated from the pseudo-photocatalytic water splitting. As the electron beam current density increases to 93 e-/Å 2 ·s, bubbles are also found at the {001} and {111} facets as well as in the bulk liquid solution, demonstrating the dominant effects of water electrolysis by electron beam under higher dose rates. The facet-dependent pseudo-photocatalytic behavior of rutile TiO 2 nanorods is further validated using density functional theory (DFT)calculation. Finally, our work establishes a facile liquid cell TEM setup for the study of pseudo-photocatalytic water splitting and it may also be applied to investigation of other photo-activated phenomena occurring at the solid-liquid interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Direct Observation of the Growth of Au-Pd Core-Shell Nanoparticles Using in situ Low-Dose Liquid Cell STEM imaging

Bimetallic core-shell nanoparticles are widely used as catalysts in several industrial reactions, with core-shell structures permitting facile surface modification and allowing increased stability and durability, and cost-effectiveness of the catalysts. We report, for the first time, on observing the early stages of the formation of Au-Pd core-shell bimetallic nanoparticles via the seed-mediated growth in the presence of reducing agent, while employing the low-dose scanning transmission electron microscopy imaging with the fluid cell in situ. Use of the continuous flow in situ fluid cell platform allows for delivery of reagent solutions and generation of near-native reaction environment in the reaction chamber, and permits direct visualization of the early stages of formation of Au-Pd core-shell structures at low dose rate (0.1 e - /(Å 2 s)) in the presence of ascorbic acid. No core-shell structures were detected in the absence of reducing agent at the electron dose of 32.6 e - /Å 2 . While the core-shell structures formed in situ under the low-dose imaging closely resemble those obtained in solution synthesis, the reaction kinetics in the fluid cell is affected by the radiolysis of liquid reagents induced by electron beam, altering the rate-determining reaction steps. The enhanced reduction of Pd ions leads to initial rapid growth of the nascent Pd shell along the <111> direction at the Au interface, followed by a slower rearrangement of the outer Pd layer. The latter becomes the rate-determining step in the in situ reaction and appears to follow the oriented attachment-like movement to yield a remodeled, compact and stable Au-Pd core-shell nanostructure. Our findings highlight the differences between the two reaction pathways and aid in understanding the mechanism of formation of the core-shell nanostructure in situ.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multiscale dynamics of charging and plating in graphite electrodes coupling operando microscopy and phase-field modelling

The phase separation dynamics in graphitic anodes significantly affects lithium plating propensity, which is the major degradation mechanism that impairs the safety and fast charge capabilities of automotive lithium-ion batteries. In this study, we present comprehensive investigation employing operando high-resolution optical microscopy combined with non-equilibrium thermodynamics implemented in a multi-dimensional (1D+1D to 3D) phase-field modeling framework to reveal the rate-dependent spatial dynamics of phase separation and plating in graphite electrodes. Here we visualize and provide mechanistic understanding of the multistage phase separation, plating, inter/intra-particle lithium exchange and plated lithium back-intercalation phenomena. A strong dependence of intra-particle lithiation heterogeneity on the particle size, shape, orientation, surface condition and C-rate at the particle level is observed, which leads to early onset of plating spatially resolved by a 3D image-based phase-field model. Moreover, we highlight the distinct relaxation processes at different state-of-charges (SOCs), wherein thermodynamically unstable graphite particles undergo a drastic intra-particle lithium redistribution and inter-particle lithium exchange at intermediate SOCs, whereas the electrode equilibrates much slower at low and high SOCs. These physics-based insights into the distinct SOC-dependent relaxation efficiency provide new perspective towards developing advanced fast charge protocols to suppress plating and shorten the constant voltage regime.

25 ENERGY STORAGE↗
DOE OSTI2017

Ultrabroadband 2D electronic spectroscopy with high-speed, shot-to-shot detection

Two-dimensional electronic spectroscopy (2DES) is an incisive tool for disentangling excited state energies and dynamics in the condensed phase by directly mapping out the correlation between excitation and emission frequencies as a function of time. Despite its enhanced frequency resolution, the spectral window of detection is limited to the laser bandwidth, which has often hindered the visualization of full electronic energy relaxation pathways spread over the entire visible region. Here, we describe a high-sensitivity, ultrabroadband 2DES apparatus. We report a new combination of a simple and robust setup for increased spectral bandwidth and shot-to-shot detection. We utilize 8-fs supercontinuum pulses generated by gas filamentation spanning the entire visible region (450 – 800 nm), which allows for a simultaneous interrogation of electronic transitions over a 200-nm bandwidth, and an all-reflective interferometric delay system with angled nanopositioner stages achieves interferometric precision in coherence time control without introducing wavelength-dependent dispersion to the ultrabroadband spectrum. To address deterioration of detection sensitivity due to the inherent instability of ultrabroadband sources, we introduce a 5-kHz shot-to-shot, dual chopping acquisition scheme by combining a high-speed line-scan camera and two optical choppers to remove scatter contributions from the signal. Comparison of 2D spectra acquired by shot-to-shot detection and averaged detection shows a 15-fold improvement in the signal-to-noise ratio. In conclusion, this is the first direct quantification of detection sensitivity on a filamentation-based ultrabroadband 2DES apparatus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural elements of an NRPS cyclization domain and its intermodule docking domain

Epothilones are thiazole-containing natural products with anticancer activity that are biosynthesized by polyketide synthase (PKS)-nonribosomal peptide synthetase (NRPS) enzymes EpoA–F. A cyclization domain of EpoB (Cy) assembles the thiazole functionality from an acetyl group and l-cysteine via condensation, cyclization, and dehydration. The PKS carrier protein of EpoA contributes the acetyl moiety, guided by a docking domain, whereas an NRPS EpoB carrier protein contributes l-cysteine. To visualize the structure of a cyclization domain with an accompanying docking domain, we solved a 2.03-Å resolution structure of this bidomain EpoB unit, comprising residues M1-Q497 (62 kDa) of the 160-kDa EpoB protein. We find that the N-terminal docking domain is connected to the V-shaped Cy domain by a 20-residue linker but otherwise makes no contacts to Cy. Molecular dynamic simulations and additional crystal structures reveal a high degree of flexibility for this docking domain, emphasizing the modular nature of the components of PKS-NRPS hybrid systems. These structures further reveal two 20-Å-long channels that run from distant sites on the Cy domain to the active site at the core of the enzyme, allowing two carrier proteins to dock with Cy and deliver their substrates simultaneously. Through mutagenesis and activity assays, catalytic residues N335 and D449 have been identified. Surprisingly, these residues do not map to the location of the conserved HHxxxDG motif in the structurally homologous NRPS condensation (C) domain. Furthermore, although both C and Cy domains have the same basic fold, their active sites appear distinct.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Photocyclic behavior of rhodopsin induced by an atypical isomerization mechanism

Vertebrate rhodopsin (Rh) contains 11- cis -retinal as a chromophore to convert light energy into visual signals. On absorption of light, 11- cis -retinal is isomerized to all- trans -retinal, constituting a one-way reaction that activates transducin (G t ) followed by chromophore release. Here we report that bovine Rh, regenerated instead with a six-carbon-ring retinal chromophore featuring a C 11 =C 12 double bond locked in its cis conformation (Rh6mr), employs an atypical isomerization mechanism by converting 11- cis to an 11,13- dicis configuration for prolonged G t activation. We report time-dependent UV-vis spectroscopy, HPLC, and molecular mechanics analyses revealed an atypical thermal reisomerization of the 11,13- dicis to the 11- cis configuration on a slow timescale, which enables Rh6mr to function in a photocyclic manner similar to that of microbial Rhs. With this photocyclic behavior, Rh6mr repeatedly recruits and activates G t in response to light stimuli, making it an excellent candidate for optogenetic tools based on retinal analog-bound vertebrate Rhs. Overall, we report these comprehensive structure–function studies unveil a unique photocyclic mechanism of Rh activation by an 11- cis –to–11,13- dicis isomerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ewald: an extended wide-angle Laue diffractometer for the second target station of the Spallation Neutron Source

Visualizing hydrogen atoms in biological materials is one of the biggest remaining challenges in biophysical analysis. While X-ray techniques have unrivaled capacity for high-throughput structure determination, neutron diffraction is uniquely sensitive to hydrogen atom positions in crystals of biological materials and can provide a more complete picture of the atomic and electronic structures of biological macromolecules. This information can be essential in providing predictive understanding and engineering control of key biological processes, for example, in catalysis, ligand binding and light harvesting, and to guide bioengineering of enzymes and drug design. One very common and large capability gap for all neutron atomic resolution single-crystal diffractometers is the weak flux of available neutron beams, which results in limited signal-to-noise ratios giving a requirement for sample volumes of at least 0.1 mm 3 . The ability to operate on crystals an order of magnitude smaller (0.01 mm 3 ) will open up new and more complex systems to studies with neutrons which will help in our understanding of enzyme mechanisms and enable us to improve drugs against multi resistant bacteria. With this is mind, an extended wide-angle Laue diffractometer, `Ewald', has been designed, which can collect data using crystal volumes below 0.01 mm 3 .

36 MATERIALS SCIENCE↗